(1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol

C19H18F3N3O2S — CID 10201549

IUPAC(1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
SMILESO[C@@H](CNCCOc1ccc(-c2csc(C(F)(F)F)n2)cc1)c1cccnc1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)18-25-16(12-28-18)13-3-5-15(6-4-13)27-9-8-24-11-17(26)14-2-1-7-23-10-14/h1-7,10,12,17,24,26H,8-9,11H2/t17-/m0/s1
InChIKeyKSSIJUJWXZXKGL-KRWDZBQOSA-N
MW409.43 g/mol
LogP3.93
Rot. Bonds8

About (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol

(1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol (PubChem CID 10201549) has the molecular formula C19H18F3N3O2S and a molecular weight of 409.43 g/mol. Its IUPAC name is (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol.

Molecular Properties

Compound Name(1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
PubChem CID10201549
Molecular FormulaC19H18F3N3O2S
Molecular Weight409.43 g/mol
Exact Mass409.11
IUPAC Name(1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol
SMILESO[C@@H](CNCCOc1ccc(-c2csc(C(F)(F)F)n2)cc1)c1cccnc1
InChIInChI=1S/C19H18F3N3O2S/c20-19(21,22)18-25-16(12-28-18)13-3-5-15(6-4-13)27-9-8-24-11-17(26)14-2-1-7-23-10-14/h1-7,10,12,17,24,26H,8-9,11H2/t17-/m0/s1
InChIKeyKSSIJUJWXZXKGL-KRWDZBQOSA-N
XLogP3.93
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?
The IUPAC name of (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol (CID 10201549) is (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol.
What is the SMILES notation for (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?
The canonical SMILES for (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol is O[C@@H](CNCCOc1ccc(-c2csc(C(F)(F)F)n2)cc1)c1cccnc1.
What is the InChIKey of (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?
The InChIKey is KSSIJUJWXZXKGL-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H18F3N3O2S/c20-19(21,22)18-25-16(12-28-18)13-3-5-15(6-4-13)27-9-8-24-11-17(26)14-2-1-7-23-10-14/h1-7,10,12,17,24,26H,8-9,11H2/t17-/m0/s1.
What are the key properties of (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol?
(1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol has a molecular weight of 409.43 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-pyridin-3-yl-2-[2-[4-[2-(trifluoromethyl)-1,3-thiazol-4-yl]phenoxy]ethylamino]ethanol is sourced from PubChem (CID 10201549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).